5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide

C12H16N2O3S — CID 83023485

IUPAC5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NN(C)C
InChIInChI=1S/C12H16N2O3S/c1-10-6-7-11(5-4-8-15)9-12(10)18(16,17)13-14(2)3/h6-7,9,13,15H,8H2,1-3H3
InChIKeyMIAFJRJCUAEGLP-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.09
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide

5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide (PubChem CID 83023485) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
PubChem CID83023485
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NN(C)C
InChIInChI=1S/C12H16N2O3S/c1-10-6-7-11(5-4-8-15)9-12(10)18(16,17)13-14(2)3/h6-7,9,13,15H,8H2,1-3H3
InChIKeyMIAFJRJCUAEGLP-UHFFFAOYSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60824779
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 60824774
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60845811
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
CID 83206040
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63823824

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide (CID 83023485) is 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide is Cc1ccc(C#CCO)cc1S(=O)(=O)NN(C)C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide?
The InChIKey is MIAFJRJCUAEGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10-6-7-11(5-4-8-15)9-12(10)18(16,17)13-14(2)3/h6-7,9,13,15H,8H2,1-3H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide?
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide has a molecular weight of 268.34 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide is sourced from PubChem (CID 83023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).